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#                                CCDC 
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# crystal, experimental, refinement or atomic coordinate data resulting from 
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data_00000001
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 2/n'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 1/2-x,y,1/2-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -x,1/2-y,1/2-z
7 1/2+x,-y,1/2+z
8 1/2+x,1/2-y,z
_cell_length_a                   24.184
_cell_length_b                   4.732
_cell_length_c                   21.983
_cell_angle_alpha                90
_cell_angle_beta                 114.62
_cell_angle_gamma                90
_cell_volume                     2287
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C6 C 0.415575 -0.00781976 -0.39786
C7 C 0.433823 -0.138642 -0.438992
C8 C 0.400173 -0.277285 -0.496837
C3 C 0.335776 -0.275805 -0.5138
C4 C 0.314698 -0.136106 -0.470317
C5 C 0.354011 -0.000211345 -0.411821
N1 N 0.462507 0.107786 -0.344468
C9 C 0.514898 0.0570632 -0.348071
S1 S 0.508841 -0.146251 -0.421278
S2 S 0.588135 0.172458 -0.287674
O2 O 0.584748 0.452278 -0.266808
O3 O 0.634503 0.0885536 -0.307289
N2 N 0.601541 -0.018387 -0.220172
O1 O 0.297995 -0.411489 -0.571746
C2 C 0.322787 -0.637417 -0.595814
C1 C 0.272682 -0.799095 -0.651908
H H 0.418949 -0.382112 -0.528712
H H 0.265809 -0.131457 -0.481926
H H 0.337477 0.107575 -0.378395
H H 0.610346 0.13357 -0.185895
H H 0.642169 -0.0995435 -0.211815
H H 0.348061 -0.781977 -0.554082
H H 0.355322 -0.550131 -0.614179
H H 0.247498 -0.655804 -0.693841
H H 0.240237 -0.887649 -0.633744
H H 0.291299 -0.973455 -0.670773

#END